(3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid

C16H17NO10S2 — CID 151064921

IUPAC(3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid
SMILESO=S(=O)(c1ccccc1)c1cncc(O[C@@H]2OC(S(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H17NO10S2/c18-12-13(19)15(27-16(14(12)20)29(23,24)25)26-9-6-11(8-17-7-9)28(21,22)10-4-2-1-3-5-10/h1-8,12-16,18-20H,(H,23,24,25)/t12-,13-,14+,15-,16?/m1/s1
InChIKeyMGXVZJUUOWYTKZ-IWQYDBTJSA-N
MW447.44 g/mol
LogP-1.05
Rot. Bonds5

About (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid

(3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid (PubChem CID 151064921) has the molecular formula C16H17NO10S2 and a molecular weight of 447.44 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid
PubChem CID151064921
Molecular FormulaC16H17NO10S2
Molecular Weight447.44 g/mol
Exact Mass447.03
IUPAC Name(3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid
SMILESO=S(=O)(c1ccccc1)c1cncc(O[C@@H]2OC(S(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H17NO10S2/c18-12-13(19)15(27-16(14(12)20)29(23,24)25)26-9-6-11(8-17-7-9)28(21,22)10-4-2-1-3-5-10/h1-8,12-16,18-20H,(H,23,24,25)/t12-,13-,14+,15-,16?/m1/s1
InChIKeyMGXVZJUUOWYTKZ-IWQYDBTJSA-N
XLogP-1.05
TPSA180.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid?
The IUPAC name of (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid (CID 151064921) is (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid.
What is the SMILES notation for (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid?
The canonical SMILES for (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid is O=S(=O)(c1ccccc1)c1cncc(O[C@@H]2OC(S(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid?
The InChIKey is MGXVZJUUOWYTKZ-IWQYDBTJSA-N. The full InChI is InChI=1S/C16H17NO10S2/c18-12-13(19)15(27-16(14(12)20)29(23,24)25)26-9-6-11(8-17-7-9)28(21,22)10-4-2-1-3-5-10/h1-8,12-16,18-20H,(H,23,24,25)/t12-,13-,14+,15-,16?/m1/s1.
What are the key properties of (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid?
(3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid has a molecular weight of 447.44 g/mol, XLogP of -1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-[[5-(benzenesulfonyl)-3-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-sulfonic acid is sourced from PubChem (CID 151064921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).